GENERAL INFO

Title: 000237509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -795.290793366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0015 -0.0008 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0224 -119.3770 -88.7582 -0.3435 -5.7614 0.0814

JOB |

Energies

Energy Value Units
SCF Done: -795.290791650 Eh
Zero-point correction 0.169205 Eh
Thermal correction to Energy 0.183238 Eh
Thermal correction to Enthalpy 0.184182 Eh
Thermal correction to Gibbs Free Energy 0.124414 Eh
Sum of electronic and zero-point Energies -795.121587 Eh
Sum of electronic and thermal Energies -795.107554 Eh
Sum of electronic and thermal Enthalpies -795.106610 Eh
Sum of electronic and thermal Free Energies -795.166378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0015 0.0008 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9694 -119.3774 -88.8110 0.3176 5.6232 0.0555

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